element(s): ['W'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2041'] model name: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.2041, 0, 0], [0, 3.2041, 0], [0, 0, 3.2041]] ========================================= Step Time Energy fmax BFGS: 0 16:17:12 -17.766287 0.456290 BFGS: 1 16:17:12 -17.772343 0.160580 BFGS: 2 16:17:12 -17.773166 0.006177 BFGS: 3 16:17:12 -17.773168 0.000079 BFGS: 4 16:17:12 -17.773168 0.000000 BFGS: 5 16:17:12 -17.773168 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4956956389885644e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.188193759449512, 1.0953992982659148e-32, -2.5724850992973415e-33], [1.9309763369338845e-33, 3.1881937594495118, 5.281482437195106e-21], [-1.0906136124564274e-32, 5.28148243719994e-21, 3.188193759449512]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.49569564e-14 -1.49569564e-14 -1.49569564e-14 -4.19578597e-30 1.41474391e-33 3.99503881e-49] energy per atom = -8.886583758339324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0